4-[5-[3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile

C24H30N4O — CID 176900763

IUPAC4-[5-[3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile
SMILESCC(C)n1nc(-c2ccc(C#N)cc2)cc1C1C2CC(N3CCCOCC3)CC21
InChIInChI=1S/C24H30N4O/c1-16(2)28-23(14-22(26-28)18-6-4-17(15-25)5-7-18)24-20-12-19(13-21(20)24)27-8-3-10-29-11-9-27/h4-7,14,16,19-21,24H,3,8-13H2,1-2H3
InChIKeySFRGQMHVKPFBNK-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.22
Rot. Bonds4

About 4-[5-[3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile

4-[5-[3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile (PubChem CID 176900763) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-[5-[3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile
PubChem CID176900763
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name4-[5-[3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile
SMILESCC(C)n1nc(-c2ccc(C#N)cc2)cc1C1C2CC(N3CCCOCC3)CC21
InChIInChI=1S/C24H30N4O/c1-16(2)28-23(14-22(26-28)18-6-4-17(15-25)5-7-18)24-20-12-19(13-21(20)24)27-8-3-10-29-11-9-27/h4-7,14,16,19-21,24H,3,8-13H2,1-2H3
InChIKeySFRGQMHVKPFBNK-UHFFFAOYSA-N
XLogP4.22
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[5-[3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile with MolForge

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Related Compounds

4-[6-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane
CID 176900801
5-[5-[3-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 123161553
3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(6-fluoro-1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
CID 118161740
4-[6-[2-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane
CID 176900814
5-[5-[(1R,5S)-3-(1,4-diazepan-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 154971498
4-[6-[1-butan-2-yl-3-[1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]morpholine
CID 123741344
5-[5-[(1S,5R)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine;5-[5-[(1S,5R)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1R,5S)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)pyridin-2-amine
CID 157104559
3-phenyl-1-propan-2-ylpyrazole-5-carbonitrile
CID 121211337
5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-propan-2-yloxypyridin-2-amine
CID 90292677
5-[5-[3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 123949924
5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 118161605
5-[5-[(1R,5S)-3-(8-methyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
CID 118161604

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-[3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile (CID 176900763) is 4-[5-[3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-[3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-[3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile is CC(C)n1nc(-c2ccc(C#N)cc2)cc1C1C2CC(N3CCCOCC3)CC21.
What is the InChIKey of 4-[5-[3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile?
The InChIKey is SFRGQMHVKPFBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O/c1-16(2)28-23(14-22(26-28)18-6-4-17(15-25)5-7-18)24-20-12-19(13-21(20)24)27-8-3-10-29-11-9-27/h4-7,14,16,19-21,24H,3,8-13H2,1-2H3.
What are the key properties of 4-[5-[3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile?
4-[5-[3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile has a molecular weight of 390.53 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 176900763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).